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MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-iodophenyl)pyrrolidine-2,3-dione

MolecularFormula : C24H18NO6I

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1I)N(Cc1ccco1)C1=O)/C1=O

InChI : InChI=1S/C24H18INO6/c25-16-6-3-14(4-7-16)21-20(23(28)24(29)26(21)13-17-2-1-9-30-17)22(27)15-5-8-18-19(12-15)32-11-10-31-18/h1-9,12,21,27H,10-11,13H2/t21-/m1/s1

InChIK : KDHQEIGQOSIOGX-OAQYLSRUSA-N

TotalMolweight : 543.308

Molweight : 543.308

MonoisotopicMass : 543.017887

CLogP : 2.9618

CLogS : -4.351

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 330.6

Relative PSA : 0.23243

PolarSurfaceArea : 89.21

Druglikeness : -6.1833

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.4375

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

StereoCon : racemate